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Lattice simulation method to model diffusion and NMR spectra in porous
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A coarse-grained simulation method to predict nuclear magnetic resonance (NMR)
spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses
input from molecular dynamics
simulations such as the free-energy profile for ionic adsorption, and
density-functional theory calculations are used to predict the NMR chemical shift of the
diffusing ions. The approach is used to compute NMR spectra of ions in slit pores
with pore widths ranging from 2 to 10 nm. As diffusion inside pores is
fast, the NMR spectrum of an ion trapped in a single mesopore will be a sharp peak
with a pore size dependent chemical shift. To account for the experimentally observed NMR
line shapes, our simulations must model the relatively slow exchange between
different pores. We show that the computed NMR line shapes depend on both the pore
size distribution and the spatial arrangement of the pores. The technique presented in this
work provides a tool to extract information about the spatial distribution of
pore sizes from NMR spectra. Such information is difficult to obtain from other
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